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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Androgen receptor' and Ligand = 'BDBM50331872'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Androgen receptor


(Homo sapiens (Human))
BDBM50331872
PNG
(5-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1cncc(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(11-4-3-10(7-22)14(6-11)18(19,20)21)16(30)26(17)12-5-13(9-24-8-12)31(23,28)29/h3-6,8-9H,1-2H3,(H2,23,28,29)
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at AR in human bicalutamide-resistant LNCAP cells assessed as inhibition of cell proliferation after 6 days


Bioorg Med Chem 18: 8150-7 (2010)


Article DOI: 10.1016/j.bmc.2010.10.023
BindingDB Entry DOI: 10.7270/Q29S1S1P
More data for this
Ligand-Target Pair
Androgen receptor


(Homo sapiens (Human))
BDBM50331872
PNG
(5-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...)
Show SMILES CC1(C)N(C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F)c1cncc(c1)S(N)(=O)=O
Show InChI InChI=1S/C18H14F3N5O3S2/c1-17(2)15(27)25(11-4-3-10(7-22)14(6-11)18(19,20)21)16(30)26(17)12-5-13(9-24-8-12)31(23,28)29/h3-6,8-9H,1-2H3,(H2,23,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Antagonist activity at human AR expressed in human HeLa cells co-transfected with MMTV-Luc-Hyg after 48 hrs by transient-luciferase reporter gene ass...


Bioorg Med Chem 18: 8150-7 (2010)


Article DOI: 10.1016/j.bmc.2010.10.023
BindingDB Entry DOI: 10.7270/Q29S1S1P
More data for this
Ligand-Target Pair